(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid

C14H17NO3S — CID 78925278

IUPAC(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1/C=C/C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H17NO3S/c1-10-6-8-19-12(10)4-5-13(16)15-7-2-3-11(9-15)14(17)18/h4-6,8,11H,2-3,7,9H2,1H3,(H,17,18)/b5-4+/t11-/m0/s1
InChIKeyBDWROEFDJPPKME-ZWNMCFTASA-N
MW279.36 g/mol
LogP2.39
Rot. Bonds3

About (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid

(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 78925278) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID78925278
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1/C=C/C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H17NO3S/c1-10-6-8-19-12(10)4-5-13(16)15-7-2-3-11(9-15)14(17)18/h4-6,8,11H,2-3,7,9H2,1H3,(H,17,18)/b5-4+/t11-/m0/s1
InChIKeyBDWROEFDJPPKME-ZWNMCFTASA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 93040592
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239929
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(3R)-1-[(4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
CID 81119200
1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidine-3-carboxylic acid
CID 167868580
N-[1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]methanesulfonamide
CID 33336572
1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794677
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid (CID 78925278) is (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid is Cc1ccsc1/C=C/C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is BDWROEFDJPPKME-ZWNMCFTASA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-6-8-19-12(10)4-5-13(16)15-7-2-3-11(9-15)14(17)18/h4-6,8,11H,2-3,7,9H2,1H3,(H,17,18)/b5-4+/t11-/m0/s1.
What are the key properties of (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid?
(3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 78925278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).